2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonate

• ChemBase ID: 115963
• Molecular Formular: C10H8NO5S-
• Molecular Mass: 254.23922
• Monoisotopic Mass: 254.01231836
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)[O-]
• Canonical SMILES: O=C1N(CCS(=O)(=O)[O-])C(=O)c2c1cccc2
• InChI: InChI=1S/C10H9NO5S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16/h1-4H,5-6H2,(H,14,15,16)/p-1
• InChIKey: GSLVEXPADWBUAC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonate
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonate potassium

Database IDs

• MDL Number: MFCD00023093
• PubChem SID: 162101425
• PubChem CID: 4079888

CALCULATED PROPERTIES

• Acid pKa: -1.4761642
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4389982
• LogD (pH = 7.4): -2.439009
• Log P: -0.062610194
• Molar Refractivity: 57.7761 cm^3
• Polarizability: 22.51713 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.07

Product Information

• Purity: 95%
• Salt Data: K+